From dmwood at mines.edu Mon Oct 1 20:41:26 2007 From: dmwood at mines.edu (David M. Wood) Date: Mon, 1 Oct 2007 12:41:26 -0600 Subject: [xcrysden] XCD for Mac OS X/Intel In-Reply-To: References: Message-ID: <4A8F32B6-270D-43C2-9FCF-A3BC7069DE22@Mines.EDU> Thanks to Ikutaro Hamada for diagnosing my problem! In fact, once I'd cleaned old some old 'exports' (setting obsolete environmental variables) in my .bash_profile file, XCrySDen-pre1.5b built perfectly (and so did 1.4.1). As has occasionally happened, I ended up adding by hand the following lines to my .bashrc file (since xcConfigure.sh somehow failed to do this, possibly due to permissions/ owner problems when I ran as root). XCRYSDEN_TOPDIR=/usr/local/XCrySDen-pre1.5bs XCRYSDEN_SCRATCH=/Users/dmwood/xcrys_tmp export XCRYSDEN_TOPDIR XCRYSDEN_SCRATCH PATH="$XCRYSDEN_TOPDIR:$PATH:$XCRYSDEN_TOPDIR/scripts: $XCRYSDEN_TOPDIR/util" So: all is well, and thanks to IH OS X/Intel users now have an up to date XCrysDen. David M. Wood, Dept. of Physics, Colorado School of Mines, Golden, CO 80401 Phone: (303) 273-3853; Fax: (303) 273-3919 From tone.kokalj at ijs.si Mon Oct 1 21:30:57 2007 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Mon, 01 Oct 2007 21:30:57 +0200 Subject: [xcrysden] XCD for Mac OS X/Intel In-Reply-To: <4A8F32B6-270D-43C2-9FCF-A3BC7069DE22@Mines.EDU> References: <4A8F32B6-270D-43C2-9FCF-A3BC7069DE22@Mines.EDU> Message-ID: <1191267057.2580.32.camel@localhost.localdomain> On Mon, 2007-10-01 at 12:41 -0600, David M. Wood wrote: > So: all is well, and thanks to IH OS X/Intel users now have an up to > date XCrysDen. This is very nice, indeed! Did anyone produced a static version for OS X/Intel? Any volunteers out there to compile the pre-1.5 version also for the cygwin/windows? The starting point for compilation can be $XCRYSDEN_TOPDIR/system/Make.cygwin Regards, Tone From tegel at cup.lmu.de Tue Oct 9 12:54:33 2007 From: tegel at cup.lmu.de (Marcus Tegel) Date: Tue, 9 Oct 2007 12:54:33 +0200 Subject: [xcrysden] Problem running XCrysDen on an Intel Mac (compiling works) Message-ID: Hi all! I'm running into trouble when running both XCrysDen-pre-1.5bs and the 1.4 version modified by Ikutaro Hamada (compiling works fine, though): I keep getting this error message: Executing: /opt/XCrySDen-pre1.5bs/bin/ftnunit /opt/XCrySDen-pre1.5bs/xcrysden: line 200: 21201 Bus error ${XCRYSDEN_TOPDIR}/bin/xcrys ${XCRYSDEN_TOPDIR}/ Tcl/xcInit.tcl $USE -- $XCRYSDEN_TOPDIR $XCRYSDEN_SCRATCH $ARGS >/dev/ null (The X11 window is being opened for a second) When running XCrysDen in debug mode (-d switch), I'm getting: GNU gdb 6.3.50-20050815 (Apple version gdb-573) (Fri Oct 20 15:50:43 GMT 2006) [...] This GDB was configured as "i386-apple-darwin"...Reading symbols for shared libraries ......... done Reading symbols for shared libraries .......+ +.................................................................+ +...+ done Running on platform: macosx Taking settings for 1280x1024 screen-resolution !!! ------------------- Small Font Size set to: 10 Normal Font Size set to: 12 Executing: /opt/XCrySDen-1.4.1s-all/bin/ftnunit Program received signal EXC_BAD_ACCESS, Could not access memory. Reason: KERN_PROTECTION_FAILURE at address: 0x00000ac0 0x92b22f5c in glLightfv () (gdb) When running XCrysDen in full trace mode (-t switch), I'm getting: can't read "_class(.___tk_set_palette.entry)": no such element in array while executing "set class $_class($path)" (procedure "Widget::destroy" line 4) invoked from within "Widget::destroy .___tk_set_palette.entry" (command bound to event) ...and a lot of similar error messages. Does anybody have any ideas? Best wishes, Marcus Tegel -------------- next part -------------- A non-text attachment was scrubbed... Name: Marcus Tegel.vcf Type: text/directory Size: 1166 bytes Desc: not available Url : http://www.democritos.it/pipermail/xcrysden/attachments/20071009/5177d3e6/attachment.bin -------------- next part -------------- -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 2415 bytes Desc: not available Url : http://www.democritos.it/pipermail/xcrysden/attachments/20071009/5177d3e6/attachment-0001.bin From tone.kokalj at ijs.si Wed Oct 10 16:56:32 2007 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Wed, 10 Oct 2007 16:56:32 +0200 Subject: [xcrysden] Problem running XCrysDen on an Intel Mac (compiling works) In-Reply-To: References: Message-ID: <1192028192.2598.22.camel@localhost.localdomain> On Tue, 2007-10-09 at 12:54 +0200, Marcus Tegel wrote: > Hi all! > > I'm running into trouble when running both XCrysDen-pre-1.5bs and the > 1.4 version modified by Ikutaro Hamada (compiling works fine, though): > > I keep getting this error message: > Program received signal EXC_BAD_ACCESS, Could not access memory. > Reason: KERN_PROTECTION_FAILURE at address: 0x00000ac0 > 0x92b22f5c in glLightfv () > (gdb) All I can say is that the glLightfv() is the OpenGL routine, and therein appears to be the "EXC_BAD_ACCESS" memory problem. The problem may be in the libGL you are using. Are you using the libGL from Mesa installed by Fink? Regards, Tone From tegel at cup.lmu.de Wed Oct 10 18:07:34 2007 From: tegel at cup.lmu.de (Marcus Tegel) Date: Wed, 10 Oct 2007 18:07:34 +0200 Subject: [xcrysden] Problem running XCrysDen on an Intel Mac (compiling works) In-Reply-To: <1192028192.2598.22.camel@localhost.localdomain> References: <1192028192.2598.22.camel@localhost.localdomain> Message-ID: <6BB8C16A-9704-47AE-9F1A-0B9B1A08F1E4@cup.lmu.de> Hi! Am 10.10.2007 um 16:56 schrieb Tone Kokalj: > All I can say is that the glLightfv() is the OpenGL routine, and > therein > appears to be the "EXC_BAD_ACCESS" memory problem. The problem may > be in > the libGL you are using. Are you using the libGL from Mesa > installed by > Fink? Whoops, I linked against the libGL from Darwin. XCrysDen works very nicely now, thank you very much for your help! Best wishes, Marcus -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 2415 bytes Desc: not available Url : http://www.democritos.it/pipermail/xcrysden/attachments/20071010/b3c4da7f/attachment.bin From tegel at cup.lmu.de Mon Oct 15 12:04:04 2007 From: tegel at cup.lmu.de (Marcus Tegel) Date: Mon, 15 Oct 2007 12:04:04 +0200 Subject: [xcrysden] Wien2K R-lattice .struct files won't open (MacOS X) Message-ID: Hi! I'm unable to open wien2k .struct files, which have a R lattice. This happens with both the 1.4.1 and the current pre1.5bs version. I tried to open two different R lattice .struct files (my case is attached below but also the provided Wien2k example bi.struct obviously has got the same problem). I've also tried different fortran compilers (Intel and fort77) and tried to turn off any compiler optimisations. Any other lattice works fine. Does anybody have any ideas? Best wishes, Marcus Tegel (1) ERROR: while executing exec /opt/XCrysDen-pre1.5bs/bin/gengeom 2 1 21 7 1 1 1 /Users/MT/xcrys_tmp/xc_2715/xc_struc.2715 /Users/MT/xcrys_tmp/xc_2715/xc_struc.2715 (2) ErrorInf: GCP: 14.2366958426706 24.4897054363056 2 forrtl: severe (174): SIGSEGV, segmentation fault occurred (3) Debug output: Executing: /opt/XCrySDen-pre1.5bs/bin/gengeom 0 1 21 1 1 1 1 /Users/ MT/xcrys_tmp/xc_2775/xc_gengeom.2775 /Users/MT/xcrys_tmp/xc_2775/ xc_str2xcr.2775 GET-DIM-GROUP:: 3 7 cellmode, hexamode, unitrep:: conv parapipedal cell igroup:: 7 xcHexaRhomboEntryState: igroup == 7 1 1 21 igroup>> 7 -debug Executing: /opt/XCrySDen-pre1.5bs/bin/gengeom 2 1 21 7 1 1 1 /Users/ MT/xcrys_tmp/xc_2775/xc_struc.2775 /Users/MT/xcrys_tmp/xc_2775/ xc_str2xcr.2775 -debug -debug TEXT-WIDGET: .a0.f1.t -debug -debug -debug -debug -debug ERROR: Error reading VORONOI-POLYHEDRA section, while reading "/Users/ MT/xcrys_tmp/xc_2775/xc_struc.2775" (4) The offending .struct file: R LATTICE,NONEQUIV.ATOMS: 4166_R-3m MODE OF CALC=RELA unit=ang 7.581584 7.581584 58.978376 90.000000 90.000000120.000000 ATOM -1: X=0.38165000 Y=0.38165000 Z=0.38165000 MULT= 2 ISPLIT= 4 -1: X=0.61835000 Y=0.61835000 Z=0.61835000 Ce1 NPT= 781 R0=0.00001000 RMT= 2.3600 Z: 58.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.19601000 Y=0.19601000 Z=0.19601000 MULT= 2 ISPLIT= 4 -2: X=0.80399000 Y=0.80399000 Z=0.80399000 Zn1 NPT= 781 R0=0.00005000 RMT= 2.3900 Z: 30.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.11440000 Y=0.11440000 Z=0.11440000 MULT= 2 ISPLIT= 4 -3: X=0.88560000 Y=0.88560000 Z=0.88560000 P 1 NPT= 781 R0=0.00010000 RMT= 2.1200 Z: 15.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.30509000 Y=0.30509000 Z=0.30509000 MULT= 2 ISPLIT= 4 -4: X=0.69491000 Y=0.69491000 Z=0.69491000 O 1 NPT= 781 R0=0.00010000 RMT= 2.0900 Z: 8.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 12 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 1 0 0 1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 2 0 1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 3 0-1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 4 -1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 5 0 0-1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 6 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 7 0 0-1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 8 0-1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 9 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 10 1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 11 0 0 1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 12 -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 2415 bytes Desc: not available Url : http://www.democritos.it/pipermail/xcrysden/attachments/20071015/ffb17129/attachment.bin From tegel at cup.lmu.de Thu Oct 25 15:58:03 2007 From: tegel at cup.lmu.de (Marcus Tegel) Date: Thu, 25 Oct 2007 15:58:03 +0200 Subject: [xcrysden] Problem in XCrysDen: gengeom.f SEGFAULT Message-ID: Hi all! I'm still having the problem with XCrysDen segfaulting when loading a R lattice WIEN2k file (e.g. Bi.struct)... Meanwhile I've done a backtrace for the crashing function (gengeom.f) but I can't figure out the nature of the problem... is there anything else I can do to help to fix this? Is anybody else having the same problem, when opening bi.struct (File=>XCrySDen Examples=>WIEN struct files)? Please, could at least anybody try this? Thank you four your replies. Marcus. ---cut--- gdb /opt/test/bin/gengeom GNU gdb 6.3.50-20050815 (Apple version gdb-573) (Fri Oct 20 15:50:43 GMT 2006) [...] (gdb) run 2 1 21 7 1 1 1 /Users/MT/xcrys_tmp/xc_23017/xc_struc.23017 / Users/MT/xcrys_tmp/xc_23017/xc_str2xcr.23017 Starting program: /opt/test/bin/gengeom 2 1 21 7 1 1 1 /Users/MT/ xcrys_tmp/xc_23017/xc_struc.23017 /Users/MT/xcrys_tmp/xc_23017/ xc_str2xcr.23017 Reading symbols for shared libraries . done GCP: 14.2366958 24.4897054 2 Program received signal EXC_BAD_ACCESS, Could not access memory. Reason: KERN_INVALID_ADDRESS at address: 0x6f6f27a8 0x00016593 in polarangle_ (index=0x156d054, iref=0x156cf78, vertex=0x156c3e0, sign=0x156cf90, pi2=0x156cff8) at convexhull.f:233 233 v(i)=vertex(i,index)-vertex(i,iref) (gdb) list 228 ! * HALF001_DEG = .00000872664625997164788d0, 229 * MAXERR = 1.0d-10) 230 REAL*8 v(3) 231 232 do i=1,3 233 v(i)=vertex(i,index)-vertex(i,iref) 234 c PRINT *,' VERTEX-index:: ', vertex(i,index), 235 c $ '; VERTEX-iref:: ', vertex(i,iref) 236 enddo 237 Current language: auto; currently fortran (gdb) backtrace #0 0x00016593 in polarangle_ (index=0x156d054, iref=0x156cf78, vertex=0x156c3e0, sign=0x156cf90, pi2=0x156cff8) at convexhull.f:233 #1 0x00015ca3 in convexhull_ (index=0x154ba4c, iverplane=0x155592c, nvrt=0x15559e0, allvertex=0x15481e0) at convexhull.f:152 #2 0x00013a8a in wignerseitz_ (vec=0x15713e0, word=0x21390 'WIGNER- SEITZ-PRIMCELL\000', word_len=21) at wigner.f:343 #3 0x00002d3d in MAIN__ () at gengeom.f:463 #4 0x00017596 in main () --- cut --- The contents of the temporary files were: --- cut --- MT$ cat /Users/MT/xcrys_tmp/xc_23017/xc_struc.23017 MT$ cat /Users/MT/xcrys_tmp/xc_23017/xc_str2xcr.23017 INFO Bismut END_INFO DIM-GROUP 3 7 PRIMVEC 2.479719406 -4.295000000 7.471666667 2.479719406 4.295000000 7.471666667 -4.959438812 .000000000 7.471666667 CONVVEC 7.439158219 -4.295000000 .000000000 .000000000 8.590000000 .000000000 .000000000 .000000000 22.415000000 SYMMOP 1 1. 0. 0. 0. 1. 0. 0. 0. 1. 0. 0. 0. PRIMCOORD 2 1 83 .000000000 .000000000 5.245110000 83 .000000000 .000000000 -5.245110000 --- cut --- -------------- next part -------------- A non-text attachment was scrubbed... Name: smime.p7s Type: application/pkcs7-signature Size: 2415 bytes Desc: not available Url : http://www.democritos.it/pipermail/xcrysden/attachments/20071025/1d2db561/attachment.bin From pblaha at theochem.tuwien.ac.at Thu Oct 25 16:13:49 2007 From: pblaha at theochem.tuwien.ac.at (Peter Blaha) Date: Thu, 25 Oct 2007 16:13:49 +0200 Subject: [xcrysden] Problem in XCrysDen: gengeom.f SEGFAULT In-Reply-To: References: Message-ID: <4720A49D.6030707@theochem.tuwien.ac.at> I can open $WIENROOT/example_struct_files/bi.struct without any problems in Xcrysden-1.4 Regards Peter Blaha Marcus Tegel schrieb: > Hi all! > > I'm still having the problem with XCrysDen segfaulting when loading a R > lattice WIEN2k file (e.g. Bi.struct)... Meanwhile I've done a backtrace > for the crashing function (gengeom.f) but I can't figure out the nature > of the problem... is there anything else I can do to help to fix this? > > Is anybody else having the same problem, when opening bi.struct > (File=>XCrySDen Examples=>WIEN struct files)? > Please, could at least anybody try this? > > Thank you four your replies. > > Marcus. > > ---cut--- > > gdb /opt/test/bin/gengeom > GNU gdb 6.3.50-20050815 (Apple version gdb-573) (Fri Oct 20 15:50:43 GMT > 2006) > [...] > (gdb) run 2 1 21 7 1 1 1 /Users/MT/xcrys_tmp/xc_23017/xc_struc.23017 > /Users/MT/xcrys_tmp/xc_23017/xc_str2xcr.23017 > Starting program: /opt/test/bin/gengeom 2 1 21 7 1 1 1 > /Users/MT/xcrys_tmp/xc_23017/xc_struc.23017 > /Users/MT/xcrys_tmp/xc_23017/xc_str2xcr.23017 > Reading symbols for shared libraries . done > GCP: 14.2366958 24.4897054 2 > Program received signal EXC_BAD_ACCESS, Could not access memory. > Reason: KERN_INVALID_ADDRESS at address: 0x6f6f27a8 > 0x00016593 in polarangle_ (index=0x156d054, iref=0x156cf78, > vertex=0x156c3e0, sign=0x156cf90, pi2=0x156cff8) at convexhull.f:233 > 233 v(i)=vertex(i,index)-vertex(i,iref) > (gdb) list > 228 ! * HALF001_DEG = .00000872664625997164788d0, > 229 * MAXERR = 1.0d-10) > 230 REAL*8 v(3) > 231 > 232 do i=1,3 > 233 v(i)=vertex(i,index)-vertex(i,iref) > 234 c PRINT *,' VERTEX-index:: ', vertex(i,index), > 235 c $ '; VERTEX-iref:: ', vertex(i,iref) > 236 enddo > 237 > Current language: auto; currently fortran > (gdb) backtrace > #0 0x00016593 in polarangle_ (index=0x156d054, iref=0x156cf78, > vertex=0x156c3e0, sign=0x156cf90, pi2=0x156cff8) at convexhull.f:233 > #1 0x00015ca3 in convexhull_ (index=0x154ba4c, iverplane=0x155592c, > nvrt=0x15559e0, allvertex=0x15481e0) at convexhull.f:152 > #2 0x00013a8a in wignerseitz_ (vec=0x15713e0, word=0x21390 > 'WIGNER-SEITZ-PRIMCELL\000', word_len=21) at wigner.f:343 > #3 0x00002d3d in MAIN__ () at gengeom.f:463 > #4 0x00017596 in main () > > --- cut --- > > The contents of the temporary files were: > > --- cut --- > > MT$ cat /Users/MT/xcrys_tmp/xc_23017/xc_struc.23017 > MT$ cat /Users/MT/xcrys_tmp/xc_23017/xc_str2xcr.23017 > INFO > Bismut > END_INFO > DIM-GROUP > 3 7 > PRIMVEC > 2.479719406 -4.295000000 7.471666667 > 2.479719406 4.295000000 7.471666667 > -4.959438812 .000000000 7.471666667 > CONVVEC > 7.439158219 -4.295000000 .000000000 > .000000000 8.590000000 .000000000 > .000000000 .000000000 22.415000000 > SYMMOP > 1 > 1. 0. 0. > 0. 1. 0. > 0. 0. 1. > 0. 0. 0. > PRIMCOORD > 2 1 > 83 .000000000 .000000000 5.245110000 > 83 .000000000 .000000000 -5.245110000 > > --- cut --- > > > ------------------------------------------------------------------------ > > _______________________________________________ > XCrySDen mailing list > XCrySDen at democritos.it > http://www.democritos.it/mailman/listinfo/xcrysden From tone.kokalj at ijs.si Thu Oct 25 17:07:01 2007 From: tone.kokalj at ijs.si (Tone Kokalj) Date: Thu, 25 Oct 2007 17:07:01 +0200 Subject: [xcrysden] Problem in XCrysDen: gengeom.f SEGFAULT In-Reply-To: References: Message-ID: <1193324822.2559.62.camel@localhost.localdomain> On Thu, 2007-10-25 at 15:58 +0200, Marcus Tegel wrote: > Is anybody else having the same problem, when opening bi.struct > (File=>XCrySDen Examples=>WIEN struct files)? > Please, could at least anybody try this? I can open the bi.struct without problems. > gdb /opt/test/bin/gengeom > GNU gdb 6.3.50-20050815 (Apple version gdb-573) (Fri Oct 20 15:50:43 > GMT 2006) > [...] > (gdb) run 2 1 21 7 1 1 1 /Users/MT/xcrys_tmp/xc_23017/xc_struc.23017 / > Users/MT/xcrys_tmp/xc_23017/xc_str2xcr.23017 > Starting program: /opt/test/bin/gengeom 2 1 21 7 1 1 1 /Users/MT/ > xcrys_tmp/xc_23017/xc_struc.23017 /Users/MT/xcrys_tmp/xc_23017/ > xc_str2xcr.23017 > Reading symbols for shared libraries . done > GCP: 14.2366958 24.4897054 2 > Program received signal EXC_BAD_ACCESS, Could not access memory. > Reason: KERN_INVALID_ADDRESS at address: 0x6f6f27a8 > 0x00016593 in polarangle_ (index=0x156d054, iref=0x156cf78, > vertex=0x156c3e0, sign=0x156cf90, pi2=0x156cff8) at convexhull.f:233 > 233 v(i)=vertex(i,index)-vertex(i,iref) Since you know gdb you may trace what is going on. Seems that for some awkward reason either "index" or "iref" is out of range in above expresion. To debug the problem you have to work with these routines: PolarAngle<--ConvexHull (both in converxhull.f)<--WignerSeitz (wigner.f). The wignerseitz routine tessellates the WignerSeitz. (and BZ) cell. On may computer these routines work OK for bi.struct. Alternatively you may comment-out the WS and BZ construction in gengeom.f (around line 463). By doing this you will be at least able to visualize the structure. Regards, Tone From michael at goethite.chemie.uni-freiburg.de Fri Oct 26 15:42:56 2007 From: michael at goethite.chemie.uni-freiburg.de (Michael Rhode) Date: Fri, 26 Oct 2007 15:42:56 +0200 (CEST) Subject: [xcrysden] error reading file /home/tmp/xc_10883/xc_struc.1088 Message-ID: hello, i found a similar problem posted by Abu Md. Asaduzzaman on Wed Jun 6 2007 while crawling through the mailinglist archive. i'm also using suse 10.2, but a 32bit installation. unforunately he only wrote thet he solved his problem - but not how :( i'd like to display e-density planes with xcrysden out of the newest wien2k. the error shows up after runnig lapw5, i also can't visualize, it says: "ERROR: an error occured while trying to update a structure; error reading file /home/tmp/xc_10883/xc_struc.10883" after pressing ok and details: "can't read "sInfo(ldatagrid2D)": no such variable can't read "sInfo(ldatagrid2D)": no such variable while executing "if { $sInfo(ldatagrid2D) || $sInfo(ldatagrid3D) } { $m.menu entryconfig "Data Grid" -state normal } else { $m.menu entryconfig "Data Grid" -stat..." (procedure "Get_sInfoArray" line 13) invoked from within "Get_sInfoArray" (procedure "wnDensity" line 82) invoked from within "wnDensity $wn(dir)" (procedure "wnMakeIn5_2D_OK" line 19) invoked from within "wnMakeIn5_2D_OK .a0 .a0.1.f.t kcl-2.in5" ("eval" body line 1) invoked from within "eval {wnMakeIn5_2D_OK .a0 .a0.1.f.t kcl-2.in5}" invoked from within ".a0.2.ok.b invoke" ("uplevel" body line 1) invoked from within "uplevel #0 [list $w invoke]" (procedure "tk::ButtonUp" line 22) invoked from within "tk::ButtonUp .a0.2.ok.b" (command bound to event) " there is no lapw5.error file in the wien directory. till a few days ago everything worked fine for me. then i lost my bashrc an had to make a new one, since then i got the above problem. well, just fixing the bashrc didn't seem to be enough ;) all the rights for the directories are correct, the xc_10883 dir is created, the mentioned struct file in the dir is also created (see below) and writeable. i did a complete new install of xcrysden and wien which didn't help (both the precompiled static versions). maybe a systemupdate is the problem...so i downgraded the tcl and tk libraries to the suse 10.2 release versions - but also nothing changed :/ slowly i'm running out of ideas. thanks a lot for help greets michael INFO nunit 1 1 1 unit cell celltype convcell shape parapipedal END_INFO DIM-GROUP 3 5 PRIMVEC 3.1499999127 3.1499999127 0.0000000000 3.1499999127 0.0000000000 3.1499999127 0.0000000000 3.1499999127 3.1499999127 CONVVEC 6.2999998254 0.0000000000 0.0000000000 0.0000000000 6.2999998254 0.0000000000 0.0000000000 0.0000000000 6.2999998254 PRIMCOORD 2 1 19 0.0000000000 0.0000000000 0.0000000000 17 -3.1499999127 0.0000000000 0.0000000000 CONVCOORD 2 4 19 0.0000000000 0.0000000000 0.0000000000 19 0.0000000000 3.1499999127 3.1499999127 19 3.1499999127 0.0000000000 3.1499999127 19 3.1499999127 3.1499999127 0.0000000000 17 -3.1499999127 0.0000000000 0.0000000000 17 -3.1499999127 3.1499999127 3.1499999127 17 0.0000000000 0.0000000000 3.1499999127 17 0.0000000000 3.1499999127 0.0000000000 RECIP-PRIMVEC 0.1587301631 0.1587301631 -0.1587301631 0.1587301631 -0.1587301631 0.1587301631 -0.1587301631 0.1587301631 0.1587301631 RECIP-CONVVEC 0.1587301631 0.0000000000 0.0000000000 0.0000000000 0.1587301631 0.0000000000 0.0000000000 0.0000000000 0.1587301631 WIGNER-SEITZ-PRIMCELL 4 -0.1575000E+01 -0.1575000E+01 0.1575000E+01 -0.7071068E+00 -0.7071068E+00 0.0000000E+00 -0.3150000E+01 0.0000000E+00 0.0000000E+00 -0.7071068E+00 -0.7071068E+00 0.0000000E+00 [cut] 0.51657822E-01 0.82353171E-01 0.13531360E+00 0.23016335E+00 0.39427569E+00 0.67249057E+00 0.11269406E+01 0.18195163E+01 0.27345932E+01 0.35671027E+01 0.33971209E+01 0.11803109E+01 0.13462884E+01 0.21066686E+02 0.31997973E+03 END_DATAGRID_2D END_BLOCK_DATAGRID2D From michael at goethite.chemie.uni-freiburg.de Tue Oct 30 12:15:05 2007 From: michael at goethite.chemie.uni-freiburg.de (Michael Rhode) Date: Tue, 30 Oct 2007 12:15:05 +0100 (CET) Subject: [xcrysden] error reading file /home/tmp/xc_10883/xc_struc.1088 In-Reply-To: References: Message-ID: hello, well solved my problem. i had to add "LANG=C" in the following file wien2k/SRC_w2web/htdocs/util/rhoxcrys.pl or start the programm on the command line with "LANG=C xcrysden". cheerio michael